2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one

C21H23F2N3O3 — CID 67565324

IUPAC2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one
SMILESCC(O)CCc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H23F2N3O3/c1-13(27)6-7-14-4-3-5-16(12-14)21(18(28)26(2)20(24)25-21)15-8-10-17(11-9-15)29-19(22)23/h3-5,8-13,19,27H,6-7H2,1-2H3,(H2,24,25)
InChIKeyBIEFEPZCCVCTAS-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.63
Rot. Bonds7

About 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one

2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one (PubChem CID 67565324) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one
PubChem CID67565324
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one
SMILESCC(O)CCc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H23F2N3O3/c1-13(27)6-7-14-4-3-5-16(12-14)21(18(28)26(2)20(24)25-21)15-8-10-17(11-9-15)29-19(22)23/h3-5,8-13,19,27H,6-7H2,1-2H3,(H2,24,25)
InChIKeyBIEFEPZCCVCTAS-UHFFFAOYSA-N
XLogP2.63
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one (CID 67565324) is 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one is CC(O)CCc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is BIEFEPZCCVCTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-13(27)6-7-14-4-3-5-16(12-14)21(18(28)26(2)20(24)25-21)15-8-10-17(11-9-15)29-19(22)23/h3-5,8-13,19,27H,6-7H2,1-2H3,(H2,24,25).
What are the key properties of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one?
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 403.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 67565324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).